ACCESSION: MSBNK-Waters-WA002788
RECORD_TITLE: Chlorophacinone; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Chlorophacinone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₁₅ClO₃
CH$EXACT_MASS: 374.07097
CH$SMILES: Clc(c4)ccc(c4)C(c(c3)cccc3)C(=O)C(C(=O)1)C(=O)c(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H
CH$LINK: CAS 3691-35-8
CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2032348

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 21.540 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00vi-0039000000-6ab3ae02c8b998fe66c9
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  119 20 20
  131 12 12
  135 8 8
  136 39 39
  145 20 20
  146 8 8
  159 16 16
  169 71 71
  170 8 8
  173 12 12
  179 8 8
  183 8 8
  189 8 8
  200 16 16
  201 20 20
  214 8 8
  232 12 12
  249 24 24
  250 16 16
  265 925 925
  266 133 133
  267 31 31
  279 20 20
  293 39 39
  301 27 27
  302 12 12
  305 35 35
  320 8 8
  323 8 8
  325 709 709
  326 106 106
  327 106 106
  339 71 71
  367 20 20
  373 999 999
  374 247 247
  375 337 337
  376 74 74
  377 20 20
  381 8 8
  397 67 67
  398 12 12
//